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PUBCHEM-ZINC06204822

 MMsINC code: MMs03612517
Type: Neutral
Formula: C20H24N6
SMILES:   n1n(nc2c1cccc2)C(C(n1nc2c(n1)cccc2)CCC)CCC
InChI:   InChI=1/C20H24N6/c1-3-9-19(25-21-15-11-5-6-12-16(15)22-25)20(10-4-2)26-23-17-13-7-8-14-18(17)24-26/h5-8,11-14,19-20H,3-4,9-10H2,1-2H3/t19-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.454 g/mol  logS: -4.5992  SlogP: 4.7496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411743  Sterimol/B1: 2.41948  Sterimol/B2: 2.4384  Sterimol/B3: 8.02072
  Sterimol/B4: 9.11579  Sterimol/L: 13.522 
 
 Surface and Volume Properties
  Accessible surface: 608.923  Positive charged surface: 389.326  Negative charged surface: 219.597  Volume: 348.125
  Hydrophobic surface: 514.835  Hydrophilic surface: 94.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.